GENERAL INFO

Title: 000186166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1196.74729000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2690 0.5773 2.4690 5.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0693 -159.5513 -150.7021 1.0475 -2.8987 -20.1810

JOB |

Energies

Energy Value Units
SCF Done: -1196.74732184 Eh
Zero-point correction 0.317316 Eh
Thermal correction to Energy 0.340930 Eh
Thermal correction to Enthalpy 0.341875 Eh
Thermal correction to Gibbs Free Energy 0.261221 Eh
Sum of electronic and zero-point Energies -1196.430006 Eh
Sum of electronic and thermal Energies -1196.406392 Eh
Sum of electronic and thermal Enthalpies -1196.405447 Eh
Sum of electronic and thermal Free Energies -1196.486101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2872 2.3489 -0.8497 5.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8641 -173.2499 -137.3404 1.8249 -3.1823 -10.2119

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